5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 865791
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c22-15-14(7-18-17(24)19-15)16(23)21-9-11-1-2-13(21)10-20(8-11)12-3-5-25-6-4-12/h7,11-13H,1-6,8-10H2,(H2,18,19,22,24)/t11-,13+/m0/s1
• InChIKey: ZFHJLRQNQCEBFS-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.865708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.635036
• LogD (pH = 7.4): -3.3626068
• Log P: -2.188272
• 摩尔折射率: 90.0062 cm^3
• 极化性: 34.81755 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.54
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 2